2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile

C24H31N3O5 — CID 660909

IUPAC2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile
SMILESCCOc1cc(C2C(C#N)=C(N)OC3CCCC(=O)C32)ccc1OCCN1CCOCC1
InChIInChI=1S/C24H31N3O5/c1-2-30-21-14-16(6-7-19(21)31-13-10-27-8-11-29-12-9-27)22-17(15-25)24(26)32-20-5-3-4-18(28)23(20)22/h6-7,14,20,22-23H,2-5,8-13,26H2,1H3
InChIKeyHOBDXMMBUUQKFW-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.34
Rot. Bonds7

About 2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile

2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile (PubChem CID 660909) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile
PubChem CID660909
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile
SMILESCCOc1cc(C2C(C#N)=C(N)OC3CCCC(=O)C32)ccc1OCCN1CCOCC1
InChIInChI=1S/C24H31N3O5/c1-2-30-21-14-16(6-7-19(21)31-13-10-27-8-11-29-12-9-27)22-17(15-25)24(26)32-20-5-3-4-18(28)23(20)22/h6-7,14,20,22-23H,2-5,8-13,26H2,1H3
InChIKeyHOBDXMMBUUQKFW-UHFFFAOYSA-N
XLogP2.34
TPSA107.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile (CID 660909) is 2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile is CCOc1cc(C2C(C#N)=C(N)OC3CCCC(=O)C32)ccc1OCCN1CCOCC1.
What is the InChIKey of 2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile?
The InChIKey is HOBDXMMBUUQKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-2-30-21-14-16(6-7-19(21)31-13-10-27-8-11-29-12-9-27)22-17(15-25)24(26)32-20-5-3-4-18(28)23(20)22/h6-7,14,20,22-23H,2-5,8-13,26H2,1H3.
What are the key properties of 2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile?
2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile has a molecular weight of 441.53 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile is sourced from PubChem (CID 660909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).